| 101 | } |
| 102 | |
| 103 | void FLASHDeconvFeatureFile::writeTopFDFeatures(const std::vector<FLASHDeconvHelperStructs::MassFeature>& mass_features, const std::map<int, PeakGroup>& precursor_peak_groups, |
| 104 | const std::map<int, double>& scan_rt_map, const String& file_name, std::vector<std::fstream>& fs) |
| 105 | { |
| 106 | int topid = 1; |
| 107 | std::unordered_map<int, int> mtid_topid; |
| 108 | |
| 109 | for (Size l = 0; l < mass_features.size(); l++) |
| 110 | { |
| 111 | auto mass_feature = mass_features[l]; |
| 112 | double sum_intensity = .0; |
| 113 | for (auto& m : mass_feature.mt) |
| 114 | { |
| 115 | sum_intensity += m.getIntensity(); |
| 116 | } |
| 117 | for (Size i = 0; i < fs.size(); i++) |
| 118 | { |
| 119 | if (i == 0) |
| 120 | { |
| 121 | fs[i] << "0\t" << topid << "\t" << mass_feature.mt.getCentroidMZ() << "\t" << sum_intensity << "\t" << mass_feature.mt.begin()->getRT() << "\t" << mass_feature.mt.rbegin()->getRT() << "\t" |
| 122 | << mass_feature.mt[mass_feature.mt.findMaxByIntPeak()].getRT() << "\t" << mass_feature.min_charge << "\t" << mass_feature.max_charge << "\t0\t0\n"; |
| 123 | mtid_topid[(int)l] = topid; |
| 124 | } |
| 125 | } |
| 126 | topid++; |
| 127 | } |
| 128 | |
| 129 | for (auto& precursor : precursor_peak_groups) |
| 130 | { |
| 131 | int ms1_scan_number = precursor.second.getScanNumber(); |
| 132 | int ms2_scan_number = precursor.first; |
| 133 | double rt = scan_rt_map.at(ms2_scan_number); |
| 134 | bool selected = false; |
| 135 | int selected_index = -1; |
| 136 | for (Size l = 0; l < mass_features.size(); l++) |
| 137 | { |
| 138 | auto mass_feature = mass_features[l]; |
| 139 | auto mt = mass_feature.mt; |
| 140 | if (abs(precursor.second.getMonoMass() - mt.getCentroidMZ()) > 1.5) |
| 141 | { |
| 142 | continue; |
| 143 | } |
| 144 | if (rt < mt.begin()->getRT() || rt > mt.rbegin()->getRT()) |
| 145 | { |
| 146 | continue; |
| 147 | } |
| 148 | selected = true; |
| 149 | selected_index = (int)l; |
| 150 | break; |
| 151 | } |
| 152 | |
| 153 | if (selected) |
| 154 | { |
| 155 | for (Size i = 1; i < fs.size(); i++) |
| 156 | { |
| 157 | double sum_intensity = .0; |
| 158 | for (auto& m : mass_features[selected_index].mt) |
| 159 | { |
| 160 | sum_intensity += m.getIntensity(); |
nothing calls this directly
no test coverage detected